3-[2-(1-benzothiophen-3-yl)-5-bromothiophen-3-yl]-2-methyl-1-benzothiophene

C21H13BrS3 — CID 70867533

IUPAC3-[2-(1-benzothiophen-3-yl)-5-bromothiophen-3-yl]-2-methyl-1-benzothiophene
SMILESCc1sc2ccccc2c1-c1cc(Br)sc1-c1csc2ccccc12
InChIInChI=1S/C21H13BrS3/c1-12-20(14-7-3-5-9-18(14)24-12)15-10-19(22)25-21(15)16-11-23-17-8-4-2-6-13(16)17/h2-11H,1H3
InChIKeyZXEAQOSJJMCXSW-UHFFFAOYSA-N
MW441.44 g/mol
LogP8.58
Rot. Bonds2

About 3-[2-(1-benzothiophen-3-yl)-5-bromothiophen-3-yl]-2-methyl-1-benzothiophene

3-[2-(1-benzothiophen-3-yl)-5-bromothiophen-3-yl]-2-methyl-1-benzothiophene (PubChem CID 70867533) has the molecular formula C21H13BrS3 and a molecular weight of 441.44 g/mol. Its IUPAC name is 3-[2-(1-benzothiophen-3-yl)-5-bromothiophen-3-yl]-2-methyl-1-benzothiophene.

Molecular Properties

Compound Name3-[2-(1-benzothiophen-3-yl)-5-bromothiophen-3-yl]-2-methyl-1-benzothiophene
PubChem CID70867533
Molecular FormulaC21H13BrS3
Molecular Weight441.44 g/mol
Exact Mass439.94
IUPAC Name3-[2-(1-benzothiophen-3-yl)-5-bromothiophen-3-yl]-2-methyl-1-benzothiophene
SMILESCc1sc2ccccc2c1-c1cc(Br)sc1-c1csc2ccccc12
InChIInChI=1S/C21H13BrS3/c1-12-20(14-7-3-5-9-18(14)24-12)15-10-19(22)25-21(15)16-11-23-17-8-4-2-6-13(16)17/h2-11H,1H3
InChIKeyZXEAQOSJJMCXSW-UHFFFAOYSA-N
XLogP8.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.44
LogP ≤ 58.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(1-benzothiophen-3-yl)-5-ethynylthiophen-3-yl]-2-methyl-1-benzothiophene
CID 89064054
3-(2-bromophenyl)-2-methyl-1-benzothiophene
CID 147947842
4-(1-benzothiophen-3-yl)-2-bromo-6-methylpyrimidine
CID 116897334
methyl 5-(1-benzothiophen-3-yl)-2-bromo-1,3-thiazole-4-carboxylate
CID 106510313
3-(2-bromophenyl)-1-benzothiophene
CID 134529579
azane;1,2-bis(1-benzothiophen-3-yl)dibenzothiophene
CID 146525628
2-methyl-3-[2-(2-methyl-1-benzothiophen-3-yl)cyclohexen-1-yl]-1-benzothiophene
CID 11143270
2-(1-benzothiophen-3-yl)-5-bromo-6-methylpyrimidin-4-amine
CID 66303207
2,3-dimethyl-5,6-bis(2-methyl-1-benzothiophen-3-yl)cyclohexa-2,5-diene-1,4-dione
CID 11144430
3-methyl-1-benzothiophene;zinc
CID 70563074
3-amino-5-(1-benzothiophen-3-yl)-4-methylthiophene-2-carboxylic acid
CID 83034681
3-bromo-2-methylthiochromen-4-one
CID 119090270

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-benzothiophen-3-yl)-5-bromothiophen-3-yl]-2-methyl-1-benzothiophene?
The IUPAC name of 3-[2-(1-benzothiophen-3-yl)-5-bromothiophen-3-yl]-2-methyl-1-benzothiophene (CID 70867533) is 3-[2-(1-benzothiophen-3-yl)-5-bromothiophen-3-yl]-2-methyl-1-benzothiophene.
What is the SMILES notation for 3-[2-(1-benzothiophen-3-yl)-5-bromothiophen-3-yl]-2-methyl-1-benzothiophene?
The canonical SMILES for 3-[2-(1-benzothiophen-3-yl)-5-bromothiophen-3-yl]-2-methyl-1-benzothiophene is Cc1sc2ccccc2c1-c1cc(Br)sc1-c1csc2ccccc12.
What is the InChIKey of 3-[2-(1-benzothiophen-3-yl)-5-bromothiophen-3-yl]-2-methyl-1-benzothiophene?
The InChIKey is ZXEAQOSJJMCXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13BrS3/c1-12-20(14-7-3-5-9-18(14)24-12)15-10-19(22)25-21(15)16-11-23-17-8-4-2-6-13(16)17/h2-11H,1H3.
What are the key properties of 3-[2-(1-benzothiophen-3-yl)-5-bromothiophen-3-yl]-2-methyl-1-benzothiophene?
3-[2-(1-benzothiophen-3-yl)-5-bromothiophen-3-yl]-2-methyl-1-benzothiophene has a molecular weight of 441.44 g/mol, XLogP of 8.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-benzothiophen-3-yl)-5-bromothiophen-3-yl]-2-methyl-1-benzothiophene is sourced from PubChem (CID 70867533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).